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1186310-83-7 molecular structure
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N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide

ChemBase ID: 44931
Molecular Formular: C22H38ClN3O2Si
Molecular Mass: 440.09452
Monoisotopic Mass: 439.24218168
SMILES and InChIs

SMILES:
c1cnc(c(c1NC(=O)C(C)(C)C)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)Cl
Canonical SMILES:
Clc1nccc(c1CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)NC(=O)C(C)(C)C
InChI:
InChI=1S/C22H38ClN3O2Si/c1-21(2,3)20(27)25-18-9-11-24-19(23)17(18)14-26-12-10-16(13-26)15-28-29(7,8)22(4,5)6/h9,11,16H,10,12-15H2,1-8H3,(H,24,25,27)
InChIKey:
OTWNFIDIKYSBQC-UHFFFAOYSA-N

Cite this record

CBID:44931 http://www.chembase.cn/molecule-44931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide
IUPAC Traditional name
N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide
Synonyms
N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrro lidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide
N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide
N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide
CAS Number
1186310-83-7
MDL Number
MFCD12922769
PubChem SID
162049694
PubChem CID
46737890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.800988  H Acceptors
H Donor LogD (pH = 5.5) 3.2843113 
LogD (pH = 7.4) 4.7085824  Log P 4.8811 
Molar Refractivity 120.5659 cm3 Polarizability 48.287746 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C22H38ClN3O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000708 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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